4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine

C17H29N5S — CID 31192622

IUPAC4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine
SMILESc1c(CN2CCCC2)nnn1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H29N5S/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16/h14,16-17H,1-13H2
InChIKeyRAZMNYVINKGRQL-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.41
Rot. Bonds4

About 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine (PubChem CID 31192622) has the molecular formula C17H29N5S and a molecular weight of 335.52 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine
PubChem CID31192622
Molecular FormulaC17H29N5S
Molecular Weight335.52 g/mol
Exact Mass335.21
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine
SMILESc1c(CN2CCCC2)nnn1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H29N5S/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16/h14,16-17H,1-13H2
InChIKeyRAZMNYVINKGRQL-UHFFFAOYSA-N
XLogP2.41
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine (CID 31192622) is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine.
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine is c1c(CN2CCCC2)nnn1C1CCN(C2CCSCC2)CC1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The InChIKey is RAZMNYVINKGRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5S/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16/h14,16-17H,1-13H2.
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine has a molecular weight of 335.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine is sourced from PubChem (CID 31192622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).